@MOLECULE 127390 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3990 -1.6900 -0.4410 O.2 1 noname -0.2509 2 C1 -0.5038 -0.8429 -1.3542 C.2 1 noname 0.1314 3 N1 0.2753 -0.8106 -2.4735 N.3 1 noname -0.0966 4 N2 -1.4029 0.1630 -1.3660 N.3 1 noname -0.1028 5 C2 -0.1390 0.2480 -3.2055 C.2 1 noname 0.0661 6 C3 1.3108 -1.7382 -2.8775 C.3 1 noname 0.0238 7 C4 -1.1621 0.8654 -2.4790 C.2 1 noname 0.0538 8 C5 -2.3965 0.4219 -0.3996 C.3 1 noname 0.0008 9 C6 0.2546 0.7523 -4.4691 C.2 1 noname 0.0543 10 C7 2.7696 -1.2060 -2.6179 C.3 1 noname -0.0341 11 C8 1.0629 -3.2468 -2.5275 C.3 1 noname -0.0341 12 C9 -1.7650 2.0627 -2.9112 C.2 1 noname 0.0381 13 N3 1.1328 0.1443 -5.3111 N.2 1 noname -0.2164 14 C10 -0.3634 1.9736 -4.8863 C.2 1 noname 0.0280 15 C11 3.8165 -2.2284 -2.0724 C.3 1 noname -0.0252 16 C12 1.7331 -3.6572 -1.1846 C.3 1 noname -0.0252 17 N4 -1.3123 2.5739 -4.0979 N.2 1 noname -0.2297 18 C13 1.4423 0.6659 -6.5417 C.2 1 noname 0.0261 19 C14 -0.0323 2.5404 -6.1291 C.2 1 noname 0.0050 20 C15 3.2538 -3.3108 -1.0912 C.3 1 noname 0.0578 21 C16 2.3416 -0.0373 -7.3685 C.2 1 noname -0.0085 22 C17 0.8784 1.8894 -6.9663 C.2 1 noname -0.0015 23 O2 4.0075 -4.5095 -1.2361 O.3 1 noname -0.3757 24 C18 3.3747 -0.8422 -6.7725 C.2 1 noname 0.0185 25 C19 2.2398 0.0347 -8.8078 C.2 1 noname -0.0196 26 C20 5.3702 -4.2516 -0.9311 C.3 1 noname 0.0702 27 N5 4.2273 -1.5048 -7.6260 N.2 1 noname -0.2564 28 C21 3.1401 -0.6540 -9.6634 C.2 1 noname -0.0272 29 C22 6.1803 -5.5401 -1.0868 C.3 1 noname 0.0666 30 C23 4.1339 -1.4279 -9.0081 C.2 1 noname 0.0048 31 O3 7.5430 -5.2822 -0.7818 O.3 1 noname -0.3938 32 C24 5.0938 -2.1709 -9.8194 C.3 1 noname 0.0320 33 H1 1.1253 -1.6864 -3.9504 H 1 noname 0.0476 34 H2 -1.9710 0.3110 0.5978 H 1 noname 0.0404 35 H3 -2.7689 1.4387 -0.5248 H 1 noname 0.0404 36 H4 -3.2177 -0.2838 -0.5248 H 1 noname 0.0404 37 H5 3.1469 -0.9136 -3.5978 H 1 noname 0.0284 38 H6 2.6670 -0.4611 -1.8289 H 1 noname 0.0284 39 H7 -0.0108 -3.3532 -2.3731 H 1 noname 0.0284 40 H8 1.5622 -3.8275 -3.3031 H 1 noname 0.0284 41 H9 -2.5488 2.5723 -2.3508 H 1 noname 0.0857 42 H10 4.1658 -2.7795 -2.9455 H 1 noname 0.0293 43 H11 4.5188 -1.6380 -1.4837 H 1 noname 0.0293 44 H12 1.2442 -3.0575 -0.4168 H 1 noname 0.0293 45 H13 1.6734 -4.7449 -1.1467 H 1 noname 0.0293 46 H14 -0.4807 3.4830 -6.4431 H 1 noname 0.0646 47 H15 3.4226 -2.9288 -0.0844 H 1 noname 0.0602 48 H16 1.1430 2.3262 -7.9292 H 1 noname 0.0646 49 H17 3.5087 -0.9478 -5.6959 H 1 noname 0.0846 50 H18 1.4522 0.6324 -9.2665 H 1 noname 0.0630 51 H19 5.7093 -3.5458 -1.6893 H 1 noname 0.0590 52 H20 5.3841 -3.9691 0.1216 H 1 noname 0.0590 53 H21 3.0729 -0.5928 -10.7496 H 1 noname 0.0641 54 H22 5.8412 -6.2459 -0.3285 H 1 noname 0.0587 55 H23 6.1664 -5.8226 -2.1394 H 1 noname 0.0587 56 H24 7.6591 -5.2602 0.1709 H 1 noname 0.2101 57 H25 5.7843 -2.7053 -9.1669 H 1 noname 0.0295 58 H26 4.5622 -2.8848 -10.4484 H 1 noname 0.0295 59 H27 5.6516 -1.4772 -10.4484 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 1 36 30 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1